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Discovery of New Molecular Semiconductors

Deliverables

Final Report

A report of the activities and outcome of this project in relation to the work-plan of the original submitted proposal.

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Publications

Bright Frenkel Excitons in Molecular Crystals: A Survey

Author(s): Tahereh Nematiaram, Daniele Padula, Alessandro Troisi
Published in: Chemistry of Materials, 33/9, 2021, Page(s) 3368-3378, ISSN 0897-4756
Publisher: American Chemical Society
DOI: 10.1021/acs.chemmater.1c00645

Predictive Model of Charge Mobilities in Organic Semiconductor Small Molecules with Force-Matched Potentials

Author(s): Varuni Dantanarayana, Tahereh Nematiaram, Daniel Vong, John E. Anthony, Alessandro Troisi, Kien Nguyen Cong, Nir Goldman, Roland Faller, Adam J. Moulé
Published in: Journal of Chemical Theory and Computation, 16/6, 2020, Page(s) 3494-3503, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.0c00211

Novel thermally activated delayed fluorescence materials by high-throughput virtual screening: going beyond donor–acceptor design

Author(s): Ke Zhao, Ömer H. Omar, Tahereh Nematiaram, Daniele Padula, Alessandro Troisi
Published in: Journal of Materials Chemistry C, 9/9, 2021, Page(s) 3324-3333, ISSN 2050-7534
Publisher: Royal Society of Chemistry
DOI: 10.1039/d1tc00002k

Strategies to reduce the dynamic disorder in molecular semiconductors

Author(s): Tahereh Nematiaram, Alessandro Troisi
Published in: Materials Horizons, 7/11, 2020, Page(s) 2922-2928, ISSN 2051-6347
Publisher: Royal Society of Chemistry
DOI: 10.1039/d0mh01159b

On the Largest Possible Mobility of Molecular Semiconductors and How to Achieve It

Author(s): Tahereh Nematiaram, Daniele Padula, Alessandro Landi, Alessandro Troisi
Published in: Advanced Functional Materials, 30/30, 2020, Page(s) 2001906, ISSN 1616-301X
Publisher: John Wiley & Sons Ltd.
DOI: 10.1002/adfm.202001906

Computational Identification of Novel Families of Nonfullerene Acceptors by Modification of Known Compounds

Author(s): Zhi-Wen Zhao, Ömer H. Omar, Daniele Padula, Yun Geng, Alessandro Troisi
Published in: The Journal of Physical Chemistry Letters, 12/20, 2021, Page(s) 5009-5015, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.1c01010

Modeling charge transport in high-mobility molecular semiconductors: Balancing electronic structure and quantum dynamics methods with the help of experiments

Author(s): Tahereh Nematiaram, Alessandro Troisi
Published in: The Journal of Chemical Physics, 152/19, 2020, Page(s) 190902, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0008357